3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one

C25H28O4S — CID 57125154

IUPAC3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
SMILESCC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2ccc(CCO)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H28O4S/c1-2-17(14-16-6-4-3-5-7-16)21-15-20(27)24(25(28)29-21)23(18-8-9-18)22-11-10-19(30-22)12-13-26/h3-7,10-11,15,17-18,23,26-27H,2,8-9,12-14H2,1H3/t17-,23-/m1/s1
InChIKeyYYZNGTANLPMEIW-UZUQRXQVSA-N
MW424.56 g/mol
LogP5.22
Rot. Bonds9

About 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one

3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one (PubChem CID 57125154) has the molecular formula C25H28O4S and a molecular weight of 424.56 g/mol. Its IUPAC name is 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
PubChem CID57125154
Molecular FormulaC25H28O4S
Molecular Weight424.56 g/mol
Exact Mass424.17
IUPAC Name3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
SMILESCC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2ccc(CCO)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H28O4S/c1-2-17(14-16-6-4-3-5-7-16)21-15-20(27)24(25(28)29-21)23(18-8-9-18)22-11-10-19(30-22)12-13-26/h3-7,10-11,15,17-18,23,26-27H,2,8-9,12-14H2,1H3/t17-,23-/m1/s1
InChIKeyYYZNGTANLPMEIW-UZUQRXQVSA-N
XLogP5.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one?
The IUPAC name of 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one (CID 57125154) is 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one.
What is the SMILES notation for 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one?
The canonical SMILES for 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one is CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2ccc(CCO)s2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one?
The InChIKey is YYZNGTANLPMEIW-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H28O4S/c1-2-17(14-16-6-4-3-5-7-16)21-15-20(27)24(25(28)29-21)23(18-8-9-18)22-11-10-19(30-22)12-13-26/h3-7,10-11,15,17-18,23,26-27H,2,8-9,12-14H2,1H3/t17-,23-/m1/s1.
What are the key properties of 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one?
3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one has a molecular weight of 424.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopropyl-[5-(2-hydroxyethyl)thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one is sourced from PubChem (CID 57125154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).